N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide

C21H27N3O4 — CID 17443206

IUPACN-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCOc1cc(C)c(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C21H27N3O4/c1-13(2)19(24-21(26)22-15-9-7-6-8-10-15)20(25)23-16-12-18(28-5)17(27-4)11-14(16)3/h6-13,19H,1-5H3,(H,23,25)(H2,22,24,26)
InChIKeyBLSJPMOBIMNNAE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.80
Rot. Bonds7

About N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide

N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 17443206) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID17443206
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCOc1cc(C)c(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C21H27N3O4/c1-13(2)19(24-21(26)22-15-9-7-6-8-10-15)20(25)23-16-12-18(28-5)17(27-4)11-14(16)3/h6-13,19H,1-5H3,(H,23,25)(H2,22,24,26)
InChIKeyBLSJPMOBIMNNAE-UHFFFAOYSA-N
XLogP3.80
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8502241
N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 7612295
4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
CID 55700697
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
1-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 46643345
N-(3,5-difluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134061504
N-[5-methoxy-2-methyl-4-(phenylcarbamoylamino)phenyl]benzamide
CID 3546373
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
(2R)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 54996224
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylurea
CID 41077139
2-amino-N-[4,5-dimethoxy-2-(phenylcarbamoylamino)phenyl]acetamide
CID 39184918
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32674812

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 17443206) is N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide is COc1cc(C)c(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is BLSJPMOBIMNNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)19(24-21(26)22-15-9-7-6-8-10-15)20(25)23-16-12-18(28-5)17(27-4)11-14(16)3/h6-13,19H,1-5H3,(H,23,25)(H2,22,24,26).
What are the key properties of N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 385.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 17443206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).